MMsINC Database Search


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MMsINC code: MMs03210590

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C(=O)C)c1cc2C=3C(Nc2cc1)C(=C1C(=CN(C=C1)C)C=3C)C

InChI:

InChI=1/C20H20N2O2/c1-11-17-10-22(4)8-7-15(17)12(2)20-19(11)16-9-14(24-13(3)23)5-6-18(16)21-20/h5-10,20-21H,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.708 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.78573	SlogP: 3.8526	Reactive groups: 0

Topological Properties
Globularity: 0.0511365	Sterimol/B1: 2.18148	Sterimol/B2: 2.60668	Sterimol/B3: 4.05199
Sterimol/B4: 7.73918	Sterimol/L: 16.3524

Surface and Volume Properties
Accessible surface: 571.954	Positive charged surface: 371.599	Negative charged surface: 194.011	Volume: 317.25
Hydrophobic surface: 512.816	Hydrophilic surface: 59.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.